Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Fluoroethane

Formula: CH3CH2F (g)

CAS RN: 353-36-6

ATcT ID: 353-36-6*0

SMILES: CCF

InChI: InChI=1S/C2H5F/c1-2-3/h2H2,1H3

InChIKey: UHCBBWUQDAVSMS-UHFFFAOYSA-N

Hills Formula: C2H5F1

2D Image:

Aliases: CH3CH2F; Fluoroethane; Ethyl fluoride; Monofluoroethane; F 161; HFC 161; R 161

Relative Molecular Mass: 48.0595 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-257.25	-272.12	± 0.35	kJ/mol

3D Image of CH3CH2F (g)

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Top contributors to the provenance of Δ_fH° of CH3CH2F (g)

The 20 contributors listed below account only for 63.8% of the provenance of Δ_fH° of CH3CH2F (g).
A total of 96 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
10.5	6599.11	CH3CH2F (g) + CH4 (g) → CH3F (g) + CH3CH3 (g)	Δ_rH°(0 K) = 6.78 ± 0.20 kcal/mol	Karton 2011
9.3	6598.11	CH3CH2F (g) + H2 (g) → CH3CH3 (g) + HF (g)	Δ_rH°(0 K) = -20.09 ± 0.25 kcal/mol	Karton 2011
7.2	6597.11	CH3CH2F (g) → 2 C (g) + 5 H (g) + F (g)	Δ_rH°(0 K) = 678.22 ± 0.30 kcal/mol	Karton 2011
4.6	6599.10	CH3CH2F (g) + CH4 (g) → CH3F (g) + CH3CH3 (g)	Δ_rH°(0 K) = 6.77 ± 0.30 kcal/mol	Karton 2011
3.6	6598.10	CH3CH2F (g) + H2 (g) → CH3CH3 (g) + HF (g)	Δ_rH°(0 K) = -20.21 ± 0.40 kcal/mol	Karton 2011
3.3	6601.6	6 CH3CH2F (g) → CF3CF3 (g) + 5 CH3CH3 (g)	Δ_rH°(0 K) = -130.243 ± 10 kJ/mol	Nagy 2014, est unc
2.6	6608.6	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 42.735 ± 3.3 kJ/mol	Nagy 2014, est unc
2.2	6608.5	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.28 ± 0.85 kcal/mol	Ruscic W1RO
2.0	6597.10	CH3CH2F (g) → 2 C (g) + 5 H (g) + F (g)	Δ_rH°(0 K) = 678.23 ± 0.56 kcal/mol	Karton 2011
2.0	6608.1	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.41 ± 0.90 kcal/mol	Ruscic G3X
2.0	6608.2	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.31 ± 0.90 kcal/mol	Ruscic G4
2.0	6608.4	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.68 ± 0.90 kcal/mol	Ruscic CBS-n
1.8	6604.6	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -11.967 ± 3.3 kJ/mol	Nagy 2014, est unc
1.6	6608.3	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.25 ± 1.0 kcal/mol	Ruscic CBS-n
1.5	6604.5	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.81 ± 0.85 kcal/mol	Ruscic W1RO
1.4	6604.4	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.73 ± 0.90 kcal/mol	Ruscic CBS-n
1.4	6604.1	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.70 ± 0.90 kcal/mol	Ruscic G3X
1.4	6604.2	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.71 ± 0.90 kcal/mol	Ruscic G4
1.2	6597.12	CH3CH2F (g) → 2 C (g) + 5 H (g) + F (g)	Δ_rH°(0 K) = 2837.9 ± 3.0 kJ/mol	Ganyecz 2018, est unc
1.2	6597.13	CH3CH2F (g) → 2 C (g) + 5 H (g) + F (g)	Δ_rH°(0 K) = 2837.5 ± 3.0 kJ/mol	Klopper 2010a

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2F (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
27.8	1,2-Difluoroethane	CH2FCH2F (g)	-434.41	-447.83	± 0.80	kJ/mol	66.0500 ± 0.0016	624-72-6*0
25.9	Ethane	CH3CH3 (g)	-68.40	-84.03	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
25.0	1,1-Difluoroethane	CH3CHF2 (g)	-489.02	-502.74	± 0.53	kJ/mol	66.0500 ± 0.0016	75-37-6*0
22.8	Fluoromethane	CH3F (g)	-227.45	-235.48	± 0.24	kJ/mol	34.03292 ± 0.00083	593-53-3*0
18.1	Propane	CH3CH2CH3 (g)	-82.73	-105.01	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
17.4	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
17.4	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
15.9	Hexafluoroethane	CF3CF3 (g)	-1334.08	-1342.38	± 0.80	kJ/mol	138.0118 ± 0.0016	76-16-4*0
14.3	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
14.3	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1

Most Influential reactions involving CH3CH2F (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.189	6599.11	CH3CH2F (g) + CH4 (g) → CH3F (g) + CH3CH3 (g)	Δ_rH°(0 K) = 6.78 ± 0.20 kcal/mol	Karton 2011
0.104	6598.11	CH3CH2F (g) + H2 (g) → CH3CH3 (g) + HF (g)	Δ_rH°(0 K) = -20.09 ± 0.25 kcal/mol	Karton 2011
0.084	6599.10	CH3CH2F (g) + CH4 (g) → CH3F (g) + CH3CH3 (g)	Δ_rH°(0 K) = 6.77 ± 0.30 kcal/mol	Karton 2011
0.076	6804.5	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.21 ± 0.85 kcal/mol	Ruscic W1RO
0.076	6597.11	CH3CH2F (g) → 2 C (g) + 5 H (g) + F (g)	Δ_rH°(0 K) = 678.22 ± 0.30 kcal/mol	Karton 2011
0.073	6604.6	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -11.967 ± 3.3 kJ/mol	Nagy 2014, est unc
0.068	6804.1	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.19 ± 0.90 kcal/mol	Ruscic G3X
0.068	6804.4	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.18 ± 0.90 kcal/mol	Ruscic CBS-n
0.068	6804.2	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.40 ± 0.90 kcal/mol	Ruscic G4
0.063	6604.5	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.81 ± 0.85 kcal/mol	Ruscic W1RO
0.056	6604.4	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.73 ± 0.90 kcal/mol	Ruscic CBS-n
0.056	6604.2	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.71 ± 0.90 kcal/mol	Ruscic G4
0.056	6604.1	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.70 ± 0.90 kcal/mol	Ruscic G3X
0.055	6804.3	FCH2CH2OH (g) + CH3CH3 (g) → CH3CH2OH (g) + CH3CH2F (g)	Δ_rH°(0 K) = -0.14 ± 1.0 kcal/mol	Ruscic CBS-n
0.052	6608.6	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 42.735 ± 3.3 kJ/mol	Nagy 2014, est unc
0.045	6604.3	CH2FCH2F (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = -2.69 ± 1.0 kcal/mol	Ruscic CBS-n
0.045	6608.5	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.28 ± 0.85 kcal/mol	Ruscic W1RO
0.042	6601.6	6 CH3CH2F (g) → CF3CF3 (g) + 5 CH3CH3 (g)	Δ_rH°(0 K) = -130.243 ± 10 kJ/mol	Nagy 2014, est unc
0.040	6598.10	CH3CH2F (g) + H2 (g) → CH3CH3 (g) + HF (g)	Δ_rH°(0 K) = -20.21 ± 0.40 kcal/mol	Karton 2011
0.040	6608.2	CH3CHF2 (g) + CH3CH3 (g) → 2 CH3CH2F (g)	Δ_rH°(0 K) = 10.31 ± 0.90 kcal/mol	Ruscic G4

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.